2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid

C13H15BrINO3 — CID 43387033

IUPAC2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C13H15BrINO3/c1-2-3-4-11(13(18)19)16-12(17)9-7-8(14)5-6-10(9)15/h5-7,11H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyCJTKGFHLALJUBL-UHFFFAOYSA-N
MW440.08 g/mol
LogP3.43
Rot. Bonds6

About 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid

2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid (PubChem CID 43387033) has the molecular formula C13H15BrINO3 and a molecular weight of 440.08 g/mol. Its IUPAC name is 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
PubChem CID43387033
Molecular FormulaC13H15BrINO3
Molecular Weight440.08 g/mol
Exact Mass438.93
IUPAC Name2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C13H15BrINO3/c1-2-3-4-11(13(18)19)16-12(17)9-7-8(14)5-6-10(9)15/h5-7,11H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyCJTKGFHLALJUBL-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.08
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid (CID 43387033) is 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid is CCCCC(NC(=O)c1cc(Br)ccc1I)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid?
The InChIKey is CJTKGFHLALJUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO3/c1-2-3-4-11(13(18)19)16-12(17)9-7-8(14)5-6-10(9)15/h5-7,11H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid?
2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid has a molecular weight of 440.08 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 43387033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).